5QW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | O22 | sing | 1.43Å | 1.37Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| O22 | C23 | sing | 1.43Å | 1.39Å | |
| C20 | N19 | sing | 1.47Å | 1.38Å | |
| O06 | C05 | doub | 1.22Å | 1.24Å | |
| C08 | C09 | doub | 1.38Å | 1.42Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.37Å | Aromatic |
| C05 | C07 | sing | 1.47Å | 1.56Å | |
| C05 | N04 | sing | 1.35Å | 1.43Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| N19 | C02 | sing | 1.47Å | 1.31Å | |
| N19 | C24 | sing | 1.47Å | 1.38Å | |
| C03 | N04 | sing | 1.46Å | 1.46Å | |
| C03 | C02 | sing | 1.53Å | 1.58Å | |
| C07 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.56Å | |
| C10 | S18 | sing | 1.76Å | 1.81Å | |
| C10 | C11 | doub | 1.40Å | 1.35Å | Aromatic |
| C17 | C16 | sing | 1.54Å | 1.52Å | |
| C17 | S18 | sing | 1.82Å | 1.80Å | |
| C12 | C11 | sing | 1.38Å | 1.44Å | Aromatic |
| C16 | C14 | sing | 1.50Å | 1.54Å | |
| C11 | N13 | sing | 1.40Å | 1.45Å | |
| C14 | N13 | sing | 1.34Å | 1.41Å | |
| C14 | O15 | doub | 1.21Å | 1.22Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C03 | H14 | sing | 1.09Å | 1.10Å | |
| N04 | H15 | sing | 0.97Å | 1.00Å | |
| C08 | H16 | sing | 1.08Å | 1.08Å | |
| C09 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| N13 | H19 | sing | 0.97Å | 1.00Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C21 | C20 | 114.4° | 109.3° |
| C21 | O22 | C23 | 115.3° | 113.7° |
| O22 | C21 | H5 | 108.2° | 109.5° |
| O22 | C21 | H6 | 108.2° | 109.5° |
| C21 | C20 | N19 | 113.6° | 109.2° |
| C21 | C20 | H3 | 108.4° | 109.5° |
| C21 | C20 | H4 | 108.4° | 109.5° |
| C20 | C21 | H5 | 108.3° | 109.5° |
| C20 | C21 | H6 | 108.3° | 109.5° |
| O22 | C23 | C24 | 115.3° | 109.3° |
| O22 | C23 | H23 | 108.0° | 109.5° |
| O22 | C23 | H24 | 108.0° | 109.5° |
| C20 | N19 | C02 | 110.2° | 111.0° |
| C20 | N19 | C24 | 113.8° | 110.8° |
| N19 | C20 | H3 | 108.4° | 109.5° |
| N19 | C20 | H4 | 108.4° | 109.5° |
| O06 | C05 | C07 | 119.1° | 120.0° |
| O06 | C05 | N04 | 120.8° | 120.0° |
| C09 | C08 | C07 | 119.9° | 120.1° |
| C08 | C09 | C10 | 119.3° | 119.9° |
| C09 | C08 | H16 | 120.0° | 120.0° |
| C08 | C09 | H17 | 120.3° | 120.0° |
| C08 | C07 | C05 | 118.7° | 120.0° |
| C08 | C07 | C12 | 121.1° | 120.0° |
| C07 | C08 | H16 | 120.1° | 119.9° |
| C07 | C05 | N04 | 120.1° | 120.0° |
| C05 | C07 | C12 | 120.3° | 120.0° |
| C05 | N04 | C03 | 118.1° | 120.0° |
| C05 | N04 | H15 | 121.0° | 120.0° |
| C23 | C24 | N19 | 114.4° | 109.3° |
| C23 | C24 | H7 | 108.2° | 109.5° |
| C23 | C24 | H8 | 108.2° | 109.5° |
| C24 | C23 | H23 | 108.0° | 109.5° |
| C24 | C23 | H24 | 108.0° | 109.5° |
| C09 | C10 | S18 | 119.3° | 120.4° |
| C09 | C10 | C11 | 120.8° | 120.3° |
| C10 | C09 | H17 | 120.3° | 120.0° |
| C02 | N19 | C24 | 113.9° | 111.0° |
| N19 | C02 | C03 | 108.9° | 109.5° |
| N19 | C02 | C01 | 113.1° | 109.5° |
| N19 | C02 | H12 | 111.6° | 109.5° |
| N19 | C24 | H7 | 108.2° | 109.6° |
| N19 | C24 | H8 | 108.2° | 109.5° |
| N04 | C03 | C02 | 110.5° | 109.5° |
| N04 | C03 | H13 | 109.2° | 109.4° |
| N04 | C03 | H14 | 109.2° | 109.5° |
| C03 | N04 | H15 | 120.9° | 120.0° |
| C03 | C02 | C01 | 107.3° | 109.5° |
| C03 | C02 | H12 | 107.7° | 109.5° |
| C02 | C03 | H13 | 109.2° | 109.5° |
| C02 | C03 | H14 | 109.2° | 109.5° |
| C07 | C12 | C11 | 118.9° | 119.7° |
| C07 | C12 | H18 | 120.5° | 120.2° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.4° | 109.5° |
| C02 | C01 | H11 | 109.4° | 109.5° |
| C01 | C02 | H12 | 108.1° | 109.5° |
| S18 | C10 | C11 | 119.8° | 119.3° |
| C10 | S18 | C17 | 113.2° | 102.5° |
| C10 | C11 | C12 | 120.0° | 120.1° |
| C10 | C11 | N13 | 119.9° | 119.5° |
| C16 | C17 | S18 | 111.0° | 107.5° |
| C17 | C16 | C14 | 111.8° | 110.5° |
| C16 | C17 | H1 | 109.1° | 109.8° |
| C16 | C17 | H2 | 109.1° | 109.9° |
| C17 | C16 | H20 | 108.9° | 109.3° |
| C17 | C16 | H21 | 108.9° | 109.3° |
| S18 | C17 | H1 | 109.1° | 109.8° |
| S18 | C17 | H2 | 109.1° | 109.9° |
| C12 | C11 | N13 | 120.1° | 120.4° |
| C11 | C12 | H18 | 120.6° | 120.2° |
| C16 | C14 | N13 | 119.8° | 121.0° |
| C16 | C14 | O15 | 120.4° | 119.5° |
| C14 | C16 | H20 | 108.9° | 109.3° |
| C14 | C16 | H21 | 108.9° | 109.3° |
| C11 | N13 | C14 | 128.4° | 119.9° |
| C11 | N13 | H19 | 115.8° | 120.1° |
| N13 | C14 | O15 | 119.7° | 119.5° |
| C14 | N13 | H19 | 115.8° | 120.0° |
| H1 | C17 | H2 | 109.4° | 109.9° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.4° | 109.5° |
| H7 | C24 | H8 | 109.5° | 109.4° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.4° |
| H13 | C03 | H14 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.2° |
| H23 | C23 | H24 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C21 | C20 | H5 | 120.7° | 119.9° |
| O22 | C21 | C20 | H6 | 120.7° | 120.0° |
| O22 | C21 | C20 | N19 | 47.8° | 56.9° |
| C21 | O22 | C23 | C24 | 40.4° | 58.7° |
| O22 | C21 | C20 | H3 | 168.4° | 176.8° |
| O22 | C21 | C20 | H4 | 72.8° | 63.1° |
| O22 | C21 | H5 | H6 | 117.7° | 120.1° |
| C21 | O22 | C23 | H23 | 161.3° | 61.3° |
| C21 | O22 | C23 | H24 | 80.5° | 178.7° |
| C20 | C21 | O22 | C23 | 43.1° | 58.7° |
| C21 | C20 | N19 | H3 | 120.6° | 120.0° |
| C21 | C20 | N19 | H4 | 120.6° | 120.0° |
| C21 | C20 | N19 | C02 | 178.6° | 177.6° |
| C21 | C20 | N19 | C24 | 49.2° | 58.6° |
| C21 | C20 | H3 | H4 | 118.1° | 120.1° |
| C20 | C21 | H5 | H6 | 117.8° | 120.1° |
| O22 | C23 | C24 | H23 | 120.8° | 120.0° |
| O22 | C23 | C24 | H24 | 120.9° | 120.0° |
| O22 | C23 | C24 | N19 | 41.7° | 56.8° |
| C23 | O22 | C21 | H5 | 77.6° | 178.6° |
| C23 | O22 | C21 | H6 | 163.9° | 61.3° |
| O22 | C23 | C24 | H7 | 79.0° | 176.8° |
| O22 | C23 | C24 | H8 | 162.4° | 63.1° |
| O22 | C23 | H23 | H24 | 117.3° | 120.1° |
| C20 | N19 | C24 | C23 | 46.4° | 58.6° |
| C20 | N19 | C02 | C24 | 129.3° | 123.7° |
| C20 | N19 | C02 | C03 | 73.0° | 170.0° |
| C20 | N19 | C02 | C01 | 167.9° | 70.0° |
| N19 | C20 | H3 | H4 | 118.1° | 120.1° |
| N19 | C20 | C21 | H5 | 73.0° | 176.7° |
| N19 | C20 | C21 | H6 | 168.5° | 63.1° |
| C20 | N19 | C24 | H7 | 74.3° | 178.6° |
| C20 | N19 | C24 | H8 | 167.1° | 61.4° |
| C20 | N19 | C02 | H12 | 45.8° | 50.0° |
| O06 | C05 | C07 | C08 | 9.2° | 179.8° |
| O06 | C05 | C07 | N04 | 179.7° | 179.9° |
| O06 | C05 | N04 | C03 | 0.3° | 0.1° |
| O06 | C05 | C07 | C12 | 170.8° | 0.0° |
| O06 | C05 | N04 | H15 | 179.7° | 179.9° |
| C09 | C08 | C07 | H16 | 180.0° | 179.9° |
| C09 | C08 | C07 | C05 | 179.5° | 179.8° |
| C08 | C09 | C10 | H17 | 180.0° | 179.9° |
| C09 | C08 | C07 | C12 | 0.5° | 0.0° |
| C08 | C09 | C10 | S18 | 179.4° | 179.7° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C08 | C07 | C05 | C12 | 180.0° | 179.8° |
| C08 | C07 | C05 | N04 | 171.1° | 0.2° |
| C07 | C08 | C09 | C10 | 0.2° | 0.1° |
| C08 | C07 | C12 | C11 | 0.3° | 0.2° |
| C07 | C08 | C09 | H17 | 179.8° | 180.0° |
| C08 | C07 | C12 | H18 | 179.7° | 180.0° |
| C07 | C05 | N04 | C03 | 180.0° | 180.0° |
| C05 | C07 | C12 | C11 | 179.7° | 180.0° |
| C07 | C05 | N04 | H15 | 0.0° | 0.1° |
| C05 | C07 | C08 | H16 | 0.4° | 0.1° |
| C05 | C07 | C12 | H18 | 0.3° | 0.2° |
| C05 | N04 | C03 | H15 | 180.0° | 179.9° |
| C05 | N04 | C03 | C02 | 82.0° | 179.9° |
| N04 | C05 | C07 | C12 | 8.9° | 180.0° |
| C05 | N04 | C03 | H13 | 38.2° | 60.0° |
| C05 | N04 | C03 | H14 | 157.9° | 59.9° |
| C23 | C24 | N19 | C02 | 173.9° | 177.6° |
| C23 | C24 | N19 | H7 | 120.7° | 120.0° |
| C23 | C24 | N19 | H8 | 120.7° | 120.0° |
| C23 | C24 | H7 | H8 | 117.7° | 120.1° |
| C24 | C23 | H23 | H24 | 117.4° | 120.1° |
| C09 | C10 | S18 | C11 | 179.2° | 179.7° |
| C09 | C10 | S18 | C17 | 119.9° | 107.6° |
| C09 | C10 | C11 | C12 | 0.3° | 0.2° |
| C09 | C10 | C11 | N13 | 179.2° | 179.7° |
| C10 | C09 | C08 | H16 | 179.8° | 180.0° |
| N19 | C02 | C03 | N04 | 163.7° | 55.0° |
| N19 | C02 | C03 | C01 | 122.7° | 120.0° |
| N19 | C02 | C03 | H12 | 121.1° | 120.0° |
| N19 | C02 | C01 | H12 | 124.0° | 120.0° |
| C02 | N19 | C20 | H3 | 60.8° | 57.6° |
| C02 | N19 | C20 | H4 | 58.0° | 62.4° |
| C02 | N19 | C24 | H7 | 53.1° | 57.6° |
| C02 | N19 | C24 | H8 | 65.4° | 62.4° |
| N19 | C02 | C01 | H9 | 180.0° | 60.0° |
| N19 | C02 | C01 | H10 | 60.0° | 180.0° |
| N19 | C02 | C01 | H11 | 60.0° | 60.1° |
| N19 | C02 | C03 | H13 | 43.6° | 175.0° |
| N19 | C02 | C03 | H14 | 76.1° | 65.0° |
| C24 | N19 | C02 | C03 | 157.7° | 66.3° |
| C24 | N19 | C02 | C01 | 38.5° | 53.7° |
| C24 | N19 | C20 | H3 | 169.8° | 178.5° |
| C24 | N19 | C20 | H4 | 71.4° | 61.4° |
| N19 | C24 | H7 | H8 | 117.7° | 120.1° |
| C24 | N19 | C02 | H12 | 83.5° | 173.7° |
| N19 | C24 | C23 | H23 | 162.5° | 63.1° |
| N19 | C24 | C23 | H24 | 79.2° | 176.8° |
| N04 | C03 | C02 | H13 | 120.1° | 120.0° |
| N04 | C03 | C02 | H14 | 120.1° | 120.0° |
| N04 | C03 | C02 | C01 | 73.6° | 175.0° |
| N04 | C03 | C02 | H12 | 42.6° | 65.0° |
| N04 | C03 | H13 | H14 | 119.6° | 120.0° |
| C03 | C02 | C01 | H12 | 115.9° | 120.0° |
| C03 | C02 | C01 | H9 | 59.9° | 60.0° |
| C03 | C02 | C01 | H10 | 179.9° | 60.0° |
| C03 | C02 | C01 | H11 | 60.0° | 179.9° |
| C02 | C03 | H13 | H14 | 119.5° | 120.0° |
| C02 | C03 | N04 | H15 | 98.1° | 0.1° |
| C07 | C12 | C11 | C10 | 0.0° | 0.3° |
| C07 | C12 | C11 | H18 | 180.0° | 179.7° |
| C07 | C12 | C11 | N13 | 179.4° | 179.5° |
| C12 | C07 | C08 | H16 | 179.6° | 179.9° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C01 | C02 | C03 | H13 | 166.3° | 65.0° |
| C01 | C02 | C03 | H14 | 46.6° | 55.0° |
| C10 | S18 | C17 | C16 | 28.9° | 41.3° |
| S18 | C10 | C11 | C12 | 179.5° | 179.5° |
| S18 | C10 | C11 | N13 | 0.0° | 0.6° |
| C10 | S18 | C17 | H1 | 149.1° | 78.1° |
| C10 | S18 | C17 | H2 | 91.4° | 160.9° |
| S18 | C10 | C09 | H17 | 0.7° | 0.4° |
| C11 | C10 | S18 | C17 | 60.9° | 72.8° |
| C10 | C11 | C12 | N13 | 179.5° | 179.9° |
| C10 | C11 | N13 | C14 | 50.5° | 50.6° |
| C11 | C10 | C09 | H17 | 179.9° | 180.0° |
| C10 | C11 | C12 | H18 | 180.0° | 179.9° |
| C10 | C11 | N13 | H19 | 129.5° | 129.5° |
| C16 | C17 | S18 | H1 | 120.2° | 119.5° |
| C16 | C17 | S18 | H2 | 120.2° | 119.6° |
| C17 | C16 | C14 | H20 | 120.4° | 120.3° |
| C17 | C16 | C14 | H21 | 120.3° | 120.3° |
| C17 | C16 | C14 | N13 | 79.6° | 90.9° |
| C17 | C16 | C14 | O15 | 100.8° | 89.0° |
| C16 | C17 | H1 | H2 | 119.3° | 121.0° |
| C17 | C16 | H20 | H21 | 118.9° | 119.5° |
| S18 | C17 | C16 | C14 | 49.2° | 42.1° |
| S18 | C17 | H1 | H2 | 119.3° | 121.0° |
| S18 | C17 | C16 | H20 | 71.1° | 162.3° |
| S18 | C17 | C16 | H21 | 169.6° | 78.2° |
| C12 | C11 | N13 | C14 | 130.0° | 129.3° |
| C12 | C11 | N13 | H19 | 50.0° | 50.7° |
| C16 | C14 | N13 | C11 | 1.1° | 10.6° |
| C16 | C14 | N13 | O15 | 179.6° | 179.9° |
| C14 | C16 | C17 | H1 | 71.0° | 161.5° |
| C14 | C16 | C17 | H2 | 169.5° | 77.5° |
| C16 | C14 | N13 | H19 | 178.9° | 169.3° |
| C14 | C16 | H20 | H21 | 118.9° | 119.4° |
| C11 | N13 | C14 | H19 | 180.0° | 180.0° |
| C11 | N13 | C14 | O15 | 179.3° | 169.3° |
| N13 | C11 | C12 | H18 | 0.5° | 0.2° |
| N13 | C14 | C16 | H20 | 40.7° | 148.8° |
| N13 | C14 | C16 | H21 | 160.0° | 29.4° |
| O15 | C14 | N13 | H19 | 0.7° | 10.7° |
| O15 | C14 | C16 | H20 | 138.9° | 31.3° |
| O15 | C14 | C16 | H21 | 19.6° | 150.7° |
| H1 | C17 | C16 | H20 | 168.7° | 78.2° |
| H1 | C17 | C16 | H21 | 49.3° | 41.3° |
| H2 | C17 | C16 | H20 | 49.1° | 42.8° |
| H2 | C17 | C16 | H21 | 70.2° | 162.2° |
| H3 | C20 | C21 | H5 | 47.6° | 63.3° |
| H3 | C20 | C21 | H6 | 70.9° | 56.8° |
| H4 | C20 | C21 | H5 | 166.4° | 56.8° |
| H4 | C20 | C21 | H6 | 47.9° | 176.9° |
| H7 | C24 | C23 | H23 | 41.8° | 56.9° |
| H7 | C24 | C23 | H24 | 160.1° | 63.2° |
| H8 | C24 | C23 | H23 | 76.7° | 176.9° |
| H8 | C24 | C23 | H24 | 41.5° | 56.8° |
| H9 | C01 | H10 | H11 | 120.0° | 120.0° |
| H9 | C01 | C02 | H12 | 56.0° | 180.0° |
| H10 | C01 | C02 | H12 | 64.0° | 60.0° |
| H11 | C01 | C02 | H12 | 175.9° | 59.9° |
| H12 | C02 | C03 | H13 | 77.5° | 55.0° |
| H12 | C02 | C03 | H14 | 162.7° | 175.0° |
| H13 | C03 | N04 | H15 | 141.8° | 120.1° |
| H14 | C03 | N04 | H15 | 22.1° | 119.9° |
| H16 | C08 | C09 | H17 | 0.2° | 0.0° |
